[(1-benzyl-1H-imidazol-2-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 772775
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1nccn1Cc1ccccc1)C)C
• InChI: InChI=1S/C20H25N5/c1-4-11-25-15-19(17(2)22-25)14-23(3)16-20-21-10-12-24(20)13-18-8-6-5-7-9-18/h4-10,12,15H,1,11,13-14,16H2,2-3H3
• InChIKey: JUNXTQULDDVTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzyl-1H-imidazol-2-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1-benzylimidazol-2-yl)methyl](methyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0210028
• LogD (pH = 7.4): 2.7964818
• Log P: 2.8324413
• 摩尔折射率: 113.662 cm^3
• 极化性: 39.009377 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.74
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 8